tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

C33H48N4O6 — CID 18054619

About tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054619) has the molecular formula C33H48N4O6 and a molecular weight of 596.77 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054619
• Molecular Formula: C33H48N4O6
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.36
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1C
• InChI: InChI=1S/C33H48N4O6/c1-8-9-10-11-12-19-37(31(40)27(21-28(34)38)36-32(41)43-33(4,5)6)29(26-18-13-22(2)20-23(26)3)30(39)35-24-14-16-25(42-7)17-15-24/h13-18,20,27,29H,8-12,19,21H2,1-7H3,(H2,34,38)(H,35,39)(H,36,41)
• InChIKey: HPVUJEGORGOALJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054619) is tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is HPVUJEGORGOALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O6/c1-8-9-10-11-12-19-37(31(40)27(21-28(34)38)36-32(41)43-33(4,5)6)29(26-18-13-22(2)20-23(26)3)30(39)35-24-14-16-25(42-7)17-15-24/h13-18,20,27,29H,8-12,19,21H2,1-7H3,(H2,34,38)(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 596.77 g/mol, XLogP of 5.56, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).